Glyceollin Ii
PubChem CID: 181883
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| Compound Synonyms | glyceollin II, (-)-Glyceollin II, 67314-98-1, UNII-5P7V60RWVK, 5P7V60RWVK, CHEBI:52127, 3H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7a,10(12ah)-diol, 3,3-dimethyl-, (7as-cis)-, 3H,7H-Benzofuro(3,2-c)pyrano(3,2-g)(1)benzopyran-7a,10(12ah)-diol, 3,3-dimethyl-, (7as,12aS)-, DTXSID80217674, (2S,10S)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol, (7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol, (7S,12aS)-3,3-dimethyl-3H,7H-(1)benzofuro(3,2-c)pyrano(3,2-g)chromene-7a,10(12aH)-diol, SCHEMBL4557809, CHEMBL2229451, DTXCID30140165, LMPK12070124, Q27104787 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,10S)-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDJVLBCETGUEBO-AZUAARDMSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.294 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.61 |
| Compound Name | Glyceollin Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4098258 |
| Inchi | InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all